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Sm3Fe14V
Ternary
Overview
Magnetic flux density1.200T
Magnetization density0.103μB Å−3
Total spin moment27.888μB cell−1
MP-reference hull distance0.047eV atom−1
Cell volume270.670Å3
Number of atoms18atoms
Chemical system Sm-Fe-V
Calculation Converged
Final Relaxed Cell
Calculated-cell formulaFe14Sm3V
a, b, c5.140, 5.140, 11.831 Å
α, β, γ90.000, 90.000, 120.000°
Cell volume270.670 Å3
Volume per atom15.037 Å3 atom−1
Formula units, Z1
Final Symmetry
Space groupP-6m2 (No. 187)
Crystal systemHexagonal
Point group-6m2
Hall symbolP -6 2
Pearson symbolhP6
Occupied Wyckoff Sites
| Site | Element | Wyckoff position | Multiplicity | Site symmetry |
|---|---|---|---|---|
| Sm1 | Sm | 2g | 2 | 3m. |
| Sm2 | Sm | 1a | 1 | -6m2 |
| V1 | V | 1e | 1 | -6m2 |
| Fe1 | Fe | 6n | 6 | .m. |
| Fe2 | Fe | 1c | 1 | -6m2 |
| Fe3 | Fe | 3k | 3 | mm2 |
| Fe4 | Fe | 2h | 2 | 3m. |
| Fe5 | Fe | 2i | 2 | 3m. |
Prototype Relationship
Parent prototypeCaCu5-type (AB5)
Parent space groupP6/mmm (No. 191)
AFLOW ANRL labelAB5_hP6_191_a_cg-001
Cell Magnetization
Total spin moment27.888 μB cell−1
Moment per atom1.549 μB atom−1
Magnetization density0.103 μB Å−3
μ0M1.200 T
PAW-sphere total29.078 μB cell−1
Interstitial remainder-1.190 μB cell−1
Sublattice Magnetization
Rare-earth sublattice-0.848 μB
Transition-metal sublattice29.926 μB
RE–TM alignmentAntiparallel
Element-Resolved Moments
| Element | Atoms | PAW-sphere totalμB | Mean per atomμB atom−1 | RangeμB |
|---|---|---|---|---|
| Sm | 3 | -0.848 | -0.283 | -0.297 to -0.275 |
| V | 1 | -1.586 | -1.586 | -1.586 to -1.586 |
| Fe | 14 | 31.512 | 2.251 | 2.125 to 2.365 |
Site-Resolved PAW-Sphere Moments
| Site | Element | Wyckoff | sμB | pμB | dμB | TotalμB |
|---|---|---|---|---|---|---|
| 1 | Sm | g | -0.025 | -0.034 | -0.217 | -0.276 |
| 2 | Sm | g | -0.025 | -0.034 | -0.217 | -0.275 |
| 3 | Sm | a | -0.019 | -0.041 | -0.237 | -0.297 |
| 4 | V | e | -0.042 | -0.064 | -1.480 | -1.586 |
| 5 | Fe | n | 0.007 | -0.028 | 2.192 | 2.171 |
| 6 | Fe | n | 0.007 | -0.028 | 2.192 | 2.171 |
| 7 | Fe | n | 0.007 | -0.028 | 2.192 | 2.171 |
| 8 | Fe | c | 0.011 | -0.019 | 2.133 | 2.125 |
| 9 | Fe | k | 0.002 | -0.030 | 2.392 | 2.364 |
| 10 | Fe | k | 0.002 | -0.030 | 2.392 | 2.364 |
| 11 | Fe | k | 0.002 | -0.030 | 2.392 | 2.364 |
| 12 | Fe | h | 0.006 | -0.043 | 2.402 | 2.365 |
| 13 | Fe | i | 0.007 | -0.034 | 2.303 | 2.276 |
| 14 | Fe | n | 0.006 | -0.028 | 2.188 | 2.167 |
| 15 | Fe | h | 0.006 | -0.043 | 2.401 | 2.364 |
| 16 | Fe | n | 0.006 | -0.028 | 2.188 | 2.167 |
| 17 | Fe | n | 0.006 | -0.028 | 2.188 | 2.167 |
| 18 | Fe | i | 0.007 | -0.034 | 2.304 | 2.276 |
Convex Hull: Sm-Fe-V
Energy above hull 0.047 eV/atom
Reference set loading
Candidates on this hull loading
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VASP Calculation
MethodCollinear spin-polarized DFT
Exchange-correlationPBE
Plane-wave cutoff520.0 eV
PrecisionNormal
Electronic convergence0.0001 eV
Ionic convergence-0.01 eV Å−1
Initial MAGMOM18*5.0
RelaxationIBRION 1, ISIF 3, NSW 100
View exact INCAR
ADDGRID = True ALGO = Normal EDIFF = 0.0001 EDIFFG = -0.01 ENCUT = 520.0 IBRION = 1 ISIF = 3 ISMEAR = 1 ISPIN = 2 LAECHG = False LASPH = True LCHARG = False LMAXMIX = 6 LORBIT = 11 LREAL = Auto LWAVE = False MAGMOM = 18*5.0 NCORE = 4 NELM = 120 NSW = 100 POTIM = 0.2 PREC = Normal SIGMA = 0.05
Brillouin-Zone Sampling
SchemeGamma
Mesh5 × 5 × 2
Maximum reciprocal spacing0.28232 Å−1
View exact KPOINTS
pymatgen with grid density = 1084 / number of atoms 0 Gamma 5 5 2
PAW Potentials
| Element | VASP TITEL | ZVAL | ENMAXeV |
|---|---|---|---|
| Sm | PAW_PBE Sm_3 07Sep2000 | 11.000 | 177.087 |
| V | PAW_PBE V_pv 07Sep2000 | 11.000 | 263.675 |
| Fe | PAW_PBE Fe_pv 06Sep2000 | 14.000 | 293.238 |